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- ChemComp-SIQ: methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: SIQ
NameName: methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

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Chemical information

Composition
Formula: C22H25F2N7O3 / Number of atoms: 59 / Formula weight: 473.476 / Formal charge: 0
Others

8deg

Type: non-polymer / PDB classification: HETAIN / Three letter code: SIQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DEG
History
Create componentJul 5, 2022
Initial releaseDec 14, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC(F)Oc1nc(cnc1N)c1cc(nc(c1)N1CC2CC1C2)N1CC2CC1CN2C(=O)OC
CACTVS 3.385COC(=O)N1C[CH]2C[CH]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(N)c(OC(F)F)n6
OpenEye OEToolkits 2.0.7COC(=O)N1CC2CC1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(c(n6)OC(F)F)N

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SMILES CANONICAL

CACTVS 3.385COC(=O)N1C[C@@H]2C[C@H]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(N)c(OC(F)F)n6
OpenEye OEToolkits 2.0.7COC(=O)N1C[C@@H]2C[C@H]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(c(n6)OC(F)F)N

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InChI

InChI 1.06InChI=1S/C22H25F2N7O3/c1-33-22(32)31-10-14-6-15(31)9-30(14)18-5-12(4-17(28-18)29-8-11-2-13(29)3-11)16-7-26-19(25)20(27-16)34-21(23)24/h4-5,7,11,13-15,21H,2-3,6,8-10H2,1H3,(H2,25,26)/t11-,13+,14-,15-/m0/s1

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InChIKey

InChI 1.06APYQWPISTZCVOT-ATGSNQNLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
OpenEye OEToolkits 2.0.7methyl (1~{S},4~{S})-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-4-[5-azanyl-6-[bis(fluoranyl)methoxy]pyrazin-2-yl]pyridin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

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PDB entries

Showing all 1 items

PDB-8deg:
Crystal structure of DLK in complex with inhibitor DN0011197

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